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Search term: FQWLGYQDBDGALN-QHCPKHFHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(12-Aminododecyl)-Nalpha-butyryl-L-tyrosinamide | C25H43N3O3

N-(12-Aminododecyl)-Nα-butyryl-L-tyrosinamide

  • Molecular FormulaC25H43N3O3
  • Average mass433.627 Da
  • Monoisotopic mass433.330444 Da
  • ChemSpider ID116308

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenepropanamide, N-(12-aminododecyl)-4-hydroxy-α-[(1-oxobutyl)amino]-, (αS)- [ACD/Index Name]
N-(12-Aminododecyl)-Nα-butyryl-L-tyrosinamid [German] [ACD/IUPAC Name]
N-(12-Aminododecyl)-Nα-butyryl-L-tyrosinamide [ACD/IUPAC Name]
N-(12-Aminododécyl)-Nα-butyryl-L-tyrosinamide [French] [ACD/IUPAC Name]
133358-74-4 [RN]
Benzenepropanamide, N-(12-aminododecyl)-4-hydroxy-α-((1-oxobutyl)amino)-, (S)-
CHEMBL15998
Dideaza-philanthotoxin-12
Dideaza-phtx-12
N-(12-aminododecyl)-Nα-butanoyl-L-tyrosinamide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 688.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 370.4±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.71
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 6.21
Polar Surface Area: 104 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 417.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 1.28E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.361
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -15.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2857
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1384  (months      )
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3916
   Biowin6 (MITI Non-Linear Model):   0.1507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4267
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.71E-011 Pa (1.28E-013 mm Hg)
  Log Koa (Koawin est  ): 20.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+005 
       Octanol/air (Koa) model:  5.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9195 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.336E+006
      Log Koc:  6.637 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.176 (BCF = 149.9)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+014  hours   (4.305E+012 days)
    Half-Life from Model Lake : 1.127E+015  hours   (4.696E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00065         2.18         1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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